[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

C23H20F3N5O4S — CID 68633573

IUPAC[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1c(Cn2cccn2)cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc21)C(F)(F)F
InChIInChI=1S/C23H20F3N5O4S/c24-23(25,26)22(32)35-31-17(15-29-11-3-9-28-29)14-20-19(8-10-27-21(20)31)16-4-6-18(7-5-16)36(33,34)30-12-1-2-13-30/h3-11,14H,1-2,12-13,15H2
InChIKeyKNUUUJYUXUSECV-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.25
Rot. Bonds6

About [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68633573) has the molecular formula C23H20F3N5O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68633573
Molecular FormulaC23H20F3N5O4S
Molecular Weight519.51 g/mol
Exact Mass519.12
IUPAC Name[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1c(Cn2cccn2)cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc21)C(F)(F)F
InChIInChI=1S/C23H20F3N5O4S/c24-23(25,26)22(32)35-31-17(15-29-11-3-9-28-29)14-20-19(8-10-27-21(20)31)16-4-6-18(7-5-16)36(33,34)30-12-1-2-13-30/h3-11,14H,1-2,12-13,15H2
InChIKeyKNUUUJYUXUSECV-UHFFFAOYSA-N
XLogP3.25
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite
CID 89292273
[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87524415
1-(benzenesulfonyl)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063
1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 71122676
1-pyridin-3-yl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 68633397
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68633501
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68634498
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid
CID 162550436
2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane
CID 143647072
2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224682

Frequently Asked Questions

What is the IUPAC name of [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 68633573) is [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is O=C(On1c(Cn2cccn2)cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc21)C(F)(F)F.
What is the InChIKey of [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KNUUUJYUXUSECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4S/c24-23(25,26)22(32)35-31-17(15-29-11-3-9-28-29)14-20-19(8-10-27-21(20)31)16-4-6-18(7-5-16)36(33,34)30-12-1-2-13-30/h3-11,14H,1-2,12-13,15H2.
What are the key properties of [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 519.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68633573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).